HJ3

(2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Created:	2007-12-18
Last modified:	2024-09-27

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1 entries where HJ3 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	4
Bond Count	50
Aromatic Bond Count	0

2D diagram of HJ3

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Chemical Component Summary
Name	(2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(2R,4S)-2-[(1R)-1-[[(6S)-6-amino-7-hydroxy-7-oxo-heptanoyl]amino]-2-oxo-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula	C₁₅ H₂₅ N₃ O₆ S
Molecular Weight	375.441
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)CCCCC(C(=O)O)N
SMILES	CACTVS	3.341	CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)CCCC[CH](N)C(O)=O)C=O
SMILES	OpenEye OEToolkits	1.5.0	CC1(C(NC(S1)C(C=O)NC(=O)CCCCC(C(=O)O)N)C(=O)O)C
Canonical SMILES	CACTVS	3.341	CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCCC[C@H](N)C(O)=O)C=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)CCCC[C@@H](C(=O)O)N)C(=O)O)C
InChI	InChI	1.03	InChI=1S/C15H25N3O6S/c1-15(2)11(14(23)24)18-12(25-15)9(7-19)17-10(20)6-4-3-5-8(16)13(21)22/h7-9,11-12,18H,3-6,16H2,1-2H3,(H,17,20)(H,21,22)(H,23,24)/t8-,9+,11-,12+/m0/s1
InChIKey	InChI	1.03	AEEFBHZTXIEBJN-BSJXLVFVSA-N

Related Resource References

Resource Name	Reference
PubChem	49867112

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